/** * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose * @author David Sehnal */ import * as React from 'react'; import { PluginUIComponent } from './base'; import { PluginStateObject as PSO } from '../mol-plugin-state/objects'; import { Sequence } from './sequence/sequence'; import { Structure, StructureElement, StructureProperties as SP, Unit } from '../mol-model/structure'; import { SequenceWrapper } from './sequence/wrapper'; import { PolymerSequenceWrapper } from './sequence/polymer'; import { MarkerAction } from '../mol-util/marker-action'; import { PureSelectControl } from './controls/parameters'; import { ParamDefinition as PD } from '../mol-util/param-definition'; import { HeteroSequenceWrapper } from './sequence/hetero'; import { State, StateSelection } from '../mol-state'; import { ChainSequenceWrapper } from './sequence/chain'; import { ElementSequenceWrapper } from './sequence/element'; import { elementLabel } from '../mol-theme/label'; import { Icon, HelpOutlineSvg } from './controls/icons'; import { StructureSelectionManager } from '../mol-plugin-state/manager/structure/selection'; import { arrayEqual } from '../mol-util/array'; const MaxDisplaySequenceLength = 5000; function opKey(l: StructureElement.Location) { const ids = SP.unit.pdbx_struct_oper_list_ids(l); const ncs = SP.unit.struct_ncs_oper_id(l); const hkl = SP.unit.hkl(l); const spgrOp = SP.unit.spgrOp(l); return `${ids.sort().join(',')}|${ncs}|${hkl}|${spgrOp}`; } function splitModelEntityId(modelEntityId: string) { const [modelIdx, entityId] = modelEntityId.split('|'); return [parseInt(modelIdx), entityId]; } function getSequenceWrapper(state: { structure: Structure, modelEntityId: string, chainGroupId: number, operatorKey: string }, structureSelection: StructureSelectionManager): SequenceWrapper.Any | string { const { structure, modelEntityId, chainGroupId, operatorKey } = state; const l = StructureElement.Location.create(structure); const [modelIdx, entityId] = splitModelEntityId(modelEntityId); const units: Unit[] = []; for (const unit of structure.units) { StructureElement.Location.set(l, structure, unit, unit.elements[0]); if (structure.getModelIndex(unit.model) !== modelIdx) continue; if (SP.entity.id(l) !== entityId) continue; if (unit.chainGroupId !== chainGroupId) continue; if (opKey(l) !== operatorKey) continue; units.push(unit); } if (units.length > 0) { const data = { structure, units }; const unit = units[0]; let sw: SequenceWrapper; if (unit.polymerElements.length) { const l = StructureElement.Location.create(structure, unit, unit.elements[0]); const entitySeq = unit.model.sequence.byEntityKey[SP.entity.key(l)]; // check if entity sequence is available if (entitySeq && entitySeq.sequence.length <= MaxDisplaySequenceLength) { sw = new PolymerSequenceWrapper(data); } else { const polymerElementCount = units.reduce((a, v) => a + v.polymerElements.length, 0); if (Unit.isAtomic(unit) || polymerElementCount > MaxDisplaySequenceLength) { sw = new ChainSequenceWrapper(data); } else { sw = new ElementSequenceWrapper(data); } } } else if (Unit.isAtomic(unit)) { const residueCount = units.reduce((a, v) => a + (v as Unit.Atomic).residueCount, 0); if (residueCount > MaxDisplaySequenceLength) { sw = new ChainSequenceWrapper(data); } else { sw = new HeteroSequenceWrapper(data); } } else { console.warn('should not happen, expecting coarse units to be polymeric'); sw = new ChainSequenceWrapper(data); } sw.markResidue(structureSelection.getLoci(structure), MarkerAction.Select); return sw; } else { return 'No sequence available'; } } function getModelEntityOptions(structure: Structure, polymersOnly = false) { const options: [string, string][] = []; const l = StructureElement.Location.create(structure); const seen = new Set(); for (const unit of structure.units) { StructureElement.Location.set(l, structure, unit, unit.elements[0]); const id = SP.entity.id(l); const modelIdx = structure.getModelIndex(unit.model); const key = `${modelIdx}|${id}`; if (seen.has(key)) continue; if (polymersOnly && SP.entity.type(l) !== 'polymer') continue; let description = SP.entity.pdbx_description(l).join(', '); if (structure.models.length) { if (structure.representativeModel) { // indicates model trajectory description += ` (Model ${structure.models[modelIdx].modelNum})`; } else if (description.startsWith('Polymer ')) { // indicates generic entity name description += ` (${structure.models[modelIdx].entry})`; } } const label = `${id}: ${description}`; options.push([key, label]); seen.add(key); } if (options.length === 0) options.push(['', 'No entities']); return options; } function getChainOptions(structure: Structure, modelEntityId: string) { const options: [number, string][] = []; const l = StructureElement.Location.create(structure); const seen = new Set(); const [modelIdx, entityId] = splitModelEntityId(modelEntityId); for (const unit of structure.units) { StructureElement.Location.set(l, structure, unit, unit.elements[0]); if (structure.getModelIndex(unit.model) !== modelIdx) continue; if (SP.entity.id(l) !== entityId) continue; const id = unit.chainGroupId; if (seen.has(id)) continue; // TODO handle special case // - more than one chain in a unit let label = elementLabel(l, { granularity: 'chain', hidePrefix: true, htmlStyling: false }); options.push([id, label]); seen.add(id); } if (options.length === 0) options.push([-1, 'No units']); return options; } function getOperatorOptions(structure: Structure, modelEntityId: string, chainGroupId: number) { const options: [string, string][] = []; const l = StructureElement.Location.create(structure); const seen = new Set(); const [modelIdx, entityId] = splitModelEntityId(modelEntityId); for (const unit of structure.units) { StructureElement.Location.set(l, structure, unit, unit.elements[0]); if (structure.getModelIndex(unit.model) !== modelIdx) continue; if (SP.entity.id(l) !== entityId) continue; if (unit.chainGroupId !== chainGroupId) continue; const id = opKey(l); if (seen.has(id)) continue; const label = unit.conformation.operator.name; options.push([id, label]); seen.add(id); } if (options.length === 0) options.push(['', 'No operators']); return options; } function getStructureOptions(state: State) { const options: [string, string][] = []; const all: Structure[] = []; const structures = state.select(StateSelection.Generators.rootsOfType(PSO.Molecule.Structure)); for (const s of structures) { if (!s.obj?.data) continue; all.push(s.obj.data); options.push([s.transform.ref, s.obj!.data.label]); } if (options.length === 0) options.push(['', 'No structure']); return { options, all }; } export type SequenceViewMode = 'single' | 'polymers' | 'all' const SequenceViewModeParam = PD.Select('single', [['single', 'Chain'], ['polymers', 'Polymers'], ['all', 'Everything']]); type SequenceViewState = { structureOptions: { options: [string, string][], all: Structure[] }, structure: Structure, structureRef: string, modelEntityId: string, chainGroupId: number, operatorKey: string, mode: SequenceViewMode } export class SequenceView extends PluginUIComponent<{ defaultMode?: SequenceViewMode }, SequenceViewState> { state: SequenceViewState = { structureOptions: { options: [], all: [] }, structure: Structure.Empty, structureRef: '', modelEntityId: '', chainGroupId: -1, operatorKey: '', mode: 'single' } componentDidMount() { if (this.plugin.state.data.select(StateSelection.Generators.rootsOfType(PSO.Molecule.Structure)).length > 0) this.setState(this.getInitialState()); this.subscribe(this.plugin.state.events.object.updated, ({ ref, obj }) => { if (ref === this.state.structureRef && obj && obj.type === PSO.Molecule.Structure.type && obj.data !== this.state.structure) { this.sync(); } }); this.subscribe(this.plugin.state.events.object.created, ({ obj }) => { if (obj && obj.type === PSO.Molecule.Structure.type) { this.sync(); } }); this.subscribe(this.plugin.state.events.object.removed, ({ obj }) => { if (obj && obj.type === PSO.Molecule.Structure.type && obj.data === this.state.structure) { this.sync(); } }); } private sync() { const structureOptions = getStructureOptions(this.plugin.state.data); if (arrayEqual(structureOptions.all, this.state.structureOptions.all)) return; this.setState(this.getInitialState()); } private getStructure(ref: string) { const state = this.plugin.state.data; const cell = state.select(ref)[0]; if (!ref || !cell || !cell.obj) return Structure.Empty; return (cell.obj as PSO.Molecule.Structure).data; } private getSequenceWrapper(params: SequenceView['params']) { return { wrapper: getSequenceWrapper(this.state, this.plugin.managers.structure.selection), label: `${PD.optionLabel(params.chain, this.state.chainGroupId)} | ${PD.optionLabel(params.entity, this.state.modelEntityId)}` }; } private getSequenceWrappers(params: SequenceView['params']) { if (this.state.mode === 'single') return [this.getSequenceWrapper(params)]; const structure = this.getStructure(this.state.structureRef); const wrappers: { wrapper: (string | SequenceWrapper.Any), label: string }[] = []; for (const [modelEntityId, eLabel] of getModelEntityOptions(structure, this.state.mode === 'polymers')) { for (const [chainGroupId, cLabel] of getChainOptions(structure, modelEntityId)) { for (const [operatorKey] of getOperatorOptions(structure, modelEntityId, chainGroupId)) { wrappers.push({ wrapper: getSequenceWrapper({ structure, modelEntityId, chainGroupId, operatorKey }, this.plugin.managers.structure.selection), label: `${cLabel} | ${eLabel}` }); } } } return wrappers; } private getInitialState(): SequenceViewState { const structureOptions = getStructureOptions(this.plugin.state.data); const structureRef = structureOptions.options[0][0]; const structure = this.getStructure(structureRef); let modelEntityId = getModelEntityOptions(structure)[0][0]; let chainGroupId = getChainOptions(structure, modelEntityId)[0][0]; let operatorKey = getOperatorOptions(structure, modelEntityId, chainGroupId)[0][0]; if (this.state.structure && this.state.structure === structure) { modelEntityId = this.state.modelEntityId; chainGroupId = this.state.chainGroupId; operatorKey = this.state.operatorKey; } return { structureOptions, structure, structureRef, modelEntityId, chainGroupId, operatorKey, mode: this.props.defaultMode ?? 'single' }; } private get params() { const { structureOptions, structure, modelEntityId, chainGroupId } = this.state; const entityOptions = getModelEntityOptions(structure); const chainOptions = getChainOptions(structure, modelEntityId); const operatorOptions = getOperatorOptions(structure, modelEntityId, chainGroupId); return { structure: PD.Select(structureOptions.options[0][0], structureOptions.options, { shortLabel: true }), entity: PD.Select(entityOptions[0][0], entityOptions, { shortLabel: true }), chain: PD.Select(chainOptions[0][0], chainOptions, { shortLabel: true, twoColumns: true, label: 'Chain' }), operator: PD.Select(operatorOptions[0][0], operatorOptions, { shortLabel: true, twoColumns: true }), mode: SequenceViewModeParam }; } private get values(): PD.Values { return { structure: this.state.structureRef, entity: this.state.modelEntityId, chain: this.state.chainGroupId, operator: this.state.operatorKey, mode: this.state.mode }; } private setParamProps = (p: { param: PD.Base, name: string, value: any }) => { const state = { ...this.state }; switch (p.name) { case 'mode': state.mode = p.value; if (this.state.mode === state.mode) return; if (state.mode === 'all' || state.mode === 'polymers') { break; } case 'structure': if (p.name === 'structure') state.structureRef = p.value; state.structure = this.getStructure(state.structureRef); state.modelEntityId = getModelEntityOptions(state.structure)[0][0]; state.chainGroupId = getChainOptions(state.structure, state.modelEntityId)[0][0]; state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.chainGroupId)[0][0]; break; case 'entity': state.modelEntityId = p.value; state.chainGroupId = getChainOptions(state.structure, state.modelEntityId)[0][0]; state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.chainGroupId)[0][0]; break; case 'chain': state.chainGroupId = p.value; state.operatorKey = getOperatorOptions(state.structure, state.modelEntityId, state.chainGroupId)[0][0]; break; case 'operator': state.operatorKey = p.value; break; } this.setState(state); } render() { if (this.getStructure(this.state.structureRef) === Structure.Empty) { return
SequenceNo structure available
; } const params = this.params; const values = this.values; const sequenceWrappers = this.getSequenceWrappers(params); return
Sequence of {values.mode === 'single' && } {values.mode === 'single' && } {params.operator.options.length > 1 && <> }
{sequenceWrappers.map((s, i) => { const elem = typeof s.wrapper === 'string' ?
{s.wrapper}
: ; if (values.mode === 'single') return elem; return
{s.label}
{elem}
; })}
; } } function NonEmptySequenceWrapper({ children }: { children: React.ReactNode }) { return
{children}
; }